4-[[3-chloro-4-[4-(2-methylpropoxy)phenyl]-2,5-dioxopyrrol-1-yl]methyl]benzenesulfonamide

C21H21ClN2O5S — CID 110582522

IUPAC4-[[3-chloro-4-[4-(2-methylpropoxy)phenyl]-2,5-dioxopyrrol-1-yl]methyl]benzenesulfonamide
SMILESCC(C)COc1ccc(C2=C(Cl)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIInChI=1S/C21H21ClN2O5S/c1-13(2)12-29-16-7-5-15(6-8-16)18-19(22)21(26)24(20(18)25)11-14-3-9-17(10-4-14)30(23,27)28/h3-10,13H,11-12H2,1-2H3,(H2,23,27,28)
InChIKeyZUSDKIVTDLQXAZ-UHFFFAOYSA-N
MW448.93 g/mol
LogP2.89
Rot. Bonds7

About 4-[[3-chloro-4-[4-(2-methylpropoxy)phenyl]-2,5-dioxopyrrol-1-yl]methyl]benzenesulfonamide

4-[[3-chloro-4-[4-(2-methylpropoxy)phenyl]-2,5-dioxopyrrol-1-yl]methyl]benzenesulfonamide (PubChem CID 110582522) has the molecular formula C21H21ClN2O5S and a molecular weight of 448.93 g/mol. Its IUPAC name is 4-[[3-chloro-4-[4-(2-methylpropoxy)phenyl]-2,5-dioxopyrrol-1-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[3-chloro-4-[4-(2-methylpropoxy)phenyl]-2,5-dioxopyrrol-1-yl]methyl]benzenesulfonamide
PubChem CID110582522
Molecular FormulaC21H21ClN2O5S
Molecular Weight448.93 g/mol
Exact Mass448.09
IUPAC Name4-[[3-chloro-4-[4-(2-methylpropoxy)phenyl]-2,5-dioxopyrrol-1-yl]methyl]benzenesulfonamide
SMILESCC(C)COc1ccc(C2=C(Cl)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIInChI=1S/C21H21ClN2O5S/c1-13(2)12-29-16-7-5-15(6-8-16)18-19(22)21(26)24(20(18)25)11-14-3-9-17(10-4-14)30(23,27)28/h3-10,13H,11-12H2,1-2H3,(H2,23,27,28)
InChIKeyZUSDKIVTDLQXAZ-UHFFFAOYSA-N
XLogP2.89
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione
CID 110582528
3-chloro-1-decyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110582527
4-[2-[3-chloro-4-(4-methylphenyl)-2,5-dioxopyrrol-1-yl]ethyl]benzenesulfonamide
CID 110584213
1-[(4-methylphenyl)methyl]-3-[4-(2-methylpropoxy)phenyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110551006
3-chloro-1-[(4-chlorophenyl)methyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584580
3-chloro-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110584186
1-benzyl-3-chloro-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110584457
1-[(4-fluorophenyl)methyl]-3-[4-(2-methylpropoxy)phenyl]-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110551464
4-[(3-chloro-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl)methyl]benzenesulfonamide
CID 110583051
1-(4-butylphenyl)-3-chloro-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110582555
3-chloro-1-(2-methylpropyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584608
1-[(4-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551466

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-4-[4-(2-methylpropoxy)phenyl]-2,5-dioxopyrrol-1-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-[[3-chloro-4-[4-(2-methylpropoxy)phenyl]-2,5-dioxopyrrol-1-yl]methyl]benzenesulfonamide (CID 110582522) is 4-[[3-chloro-4-[4-(2-methylpropoxy)phenyl]-2,5-dioxopyrrol-1-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[3-chloro-4-[4-(2-methylpropoxy)phenyl]-2,5-dioxopyrrol-1-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[3-chloro-4-[4-(2-methylpropoxy)phenyl]-2,5-dioxopyrrol-1-yl]methyl]benzenesulfonamide is CC(C)COc1ccc(C2=C(Cl)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)C2=O)cc1.
What is the InChIKey of 4-[[3-chloro-4-[4-(2-methylpropoxy)phenyl]-2,5-dioxopyrrol-1-yl]methyl]benzenesulfonamide?
The InChIKey is ZUSDKIVTDLQXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O5S/c1-13(2)12-29-16-7-5-15(6-8-16)18-19(22)21(26)24(20(18)25)11-14-3-9-17(10-4-14)30(23,27)28/h3-10,13H,11-12H2,1-2H3,(H2,23,27,28).
What are the key properties of 4-[[3-chloro-4-[4-(2-methylpropoxy)phenyl]-2,5-dioxopyrrol-1-yl]methyl]benzenesulfonamide?
4-[[3-chloro-4-[4-(2-methylpropoxy)phenyl]-2,5-dioxopyrrol-1-yl]methyl]benzenesulfonamide has a molecular weight of 448.93 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-4-[4-(2-methylpropoxy)phenyl]-2,5-dioxopyrrol-1-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 110582522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).